N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

C26H27N3O4S — CID 17218517

IUPACN-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C26H27N3O4S/c1-32-17-15-27-24(30)20-10-12-22(13-11-20)28-26(34)29-25(31)21-8-5-9-23(18-21)33-16-14-19-6-3-2-4-7-19/h2-13,18H,14-17H2,1H3,(H,27,30)(H2,28,29,31,34)
InChIKeyIFYWLRRZQGPCSZ-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.81
Rot. Bonds10

About N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17218517) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17218517
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C26H27N3O4S/c1-32-17-15-27-24(30)20-10-12-22(13-11-20)28-26(34)29-25(31)21-8-5-9-23(18-21)33-16-14-19-6-3-2-4-7-19/h2-13,18H,14-17H2,1H3,(H,27,30)(H2,28,29,31,34)
InChIKeyIFYWLRRZQGPCSZ-UHFFFAOYSA-N
XLogP3.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
N-ethyl-3-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17230963
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17218517) is N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is COCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1.
What is the InChIKey of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is IFYWLRRZQGPCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-32-17-15-27-24(30)20-10-12-22(13-11-20)28-26(34)29-25(31)21-8-5-9-23(18-21)33-16-14-19-6-3-2-4-7-19/h2-13,18H,14-17H2,1H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 477.59 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17218517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).